GENERAL INFO

Title: 000017531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 3 O 3 P 1 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1992.82101749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2064 -1.2111 1.7654 4.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5637 -138.1997 -155.8111 -18.7101 -8.7323 1.1758

JOB |

Energies

Energy Value Units
SCF Done: -1992.82075524 Eh
Zero-point correction 0.273273 Eh
Thermal correction to Energy 0.296480 Eh
Thermal correction to Enthalpy 0.297424 Eh
Thermal correction to Gibbs Free Energy 0.216569 Eh
Sum of electronic and zero-point Energies -1992.547482 Eh
Sum of electronic and thermal Energies -1992.524275 Eh
Sum of electronic and thermal Enthalpies -1992.523331 Eh
Sum of electronic and thermal Free Energies -1992.604187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4058 0.6467 -1.5684 4.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8096 -142.2519 -154.3706 17.3214 8.2090 0.3775

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